5-[4-[(5-chloro-3-pyridinyl)methylamino]-2-[1-[2-hydroxy-2-(methylamino)ethyl]pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one

C26H25ClN8O2 — CID 167018270

IUPAC5-[4-[(5-chloro-3-pyridinyl)methylamino]-2-[1-[2-hydroxy-2-(methylamino)ethyl]pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one
SMILESCNC(O)Cn1cc(-c2nc(NCc3cncc(Cl)c3)c3cc(-c4ccc(=O)n(C)c4)ccc3n2)cn1
InChIInChI=1S/C26H25ClN8O2/c1-28-23(36)15-35-14-19(11-31-35)25-32-22-5-3-17(18-4-6-24(37)34(2)13-18)8-21(22)26(33-25)30-10-16-7-20(27)12-29-9-16/h3-9,11-14,23,28,36H,10,15H2,1-2H3,(H,30,32,33)
InChIKeyYDJZNRNWKPPTHH-UHFFFAOYSA-N
MW516.99 g/mol
LogP3.06
Rot. Bonds8

About 5-[4-[(5-chloro-3-pyridinyl)methylamino]-2-[1-[2-hydroxy-2-(methylamino)ethyl]pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one

5-[4-[(5-chloro-3-pyridinyl)methylamino]-2-[1-[2-hydroxy-2-(methylamino)ethyl]pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one (PubChem CID 167018270) has the molecular formula C26H25ClN8O2 and a molecular weight of 516.99 g/mol. Its IUPAC name is 5-[4-[(5-chloro-3-pyridinyl)methylamino]-2-[1-[2-hydroxy-2-(methylamino)ethyl]pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[4-[(5-chloro-3-pyridinyl)methylamino]-2-[1-[2-hydroxy-2-(methylamino)ethyl]pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one
PubChem CID167018270
Molecular FormulaC26H25ClN8O2
Molecular Weight516.99 g/mol
Exact Mass516.18
IUPAC Name5-[4-[(5-chloro-3-pyridinyl)methylamino]-2-[1-[2-hydroxy-2-(methylamino)ethyl]pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one
SMILESCNC(O)Cn1cc(-c2nc(NCc3cncc(Cl)c3)c3cc(-c4ccc(=O)n(C)c4)ccc3n2)cn1
InChIInChI=1S/C26H25ClN8O2/c1-28-23(36)15-35-14-19(11-31-35)25-32-22-5-3-17(18-4-6-24(37)34(2)13-18)8-21(22)26(33-25)30-10-16-7-20(27)12-29-9-16/h3-9,11-14,23,28,36H,10,15H2,1-2H3,(H,30,32,33)
InChIKeyYDJZNRNWKPPTHH-UHFFFAOYSA-N
XLogP3.06
TPSA122.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.99
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[4-[4-[(3-chlorophenyl)methylamino]-6-(1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]pyrazol-1-yl]propanenitrile
CID 129166009
2-[4-[4-[(3-chlorophenyl)methylamino]-6-(1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]piperazin-1-yl]-N,N-dimethylacetamide
CID 129166053
N-[(3-chlorophenyl)methyl]-2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine
CID 129165980
N-[(2-chloro-4-pyridinyl)methyl]-4-[(5-chloro-3-pyridinyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazoline-2-carboxamide
CID 129166069
N-benzyl-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine
CID 71181024
5-(1-benzylindazol-6-yl)-1-methylpyridin-2-one
CID 175983877
N-(furan-3-ylmethyl)-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine
CID 71181026
2-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)quinazolin-4-amine
CID 10154692
2-(4-chlorophenyl)-N-ethyl-6-methylquinazolin-4-amine
CID 64981585
4-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-1H-pyridin-2-one
CID 129166222
4-N-butyl-6-(1-methylpyrazol-4-yl)quinazoline-2,4-diamine
CID 71041843
5-[2,6-dichloro-4-[(1S)-1-hydroxyethyl]anilino]-9-(1-methylpyrazol-4-yl)-2H-benzo[h][2,6]naphthyridin-1-one
CID 59435995

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(5-chloro-3-pyridinyl)methylamino]-2-[1-[2-hydroxy-2-(methylamino)ethyl]pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[4-[(5-chloro-3-pyridinyl)methylamino]-2-[1-[2-hydroxy-2-(methylamino)ethyl]pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one (CID 167018270) is 5-[4-[(5-chloro-3-pyridinyl)methylamino]-2-[1-[2-hydroxy-2-(methylamino)ethyl]pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[4-[(5-chloro-3-pyridinyl)methylamino]-2-[1-[2-hydroxy-2-(methylamino)ethyl]pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[4-[(5-chloro-3-pyridinyl)methylamino]-2-[1-[2-hydroxy-2-(methylamino)ethyl]pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one is CNC(O)Cn1cc(-c2nc(NCc3cncc(Cl)c3)c3cc(-c4ccc(=O)n(C)c4)ccc3n2)cn1.
What is the InChIKey of 5-[4-[(5-chloro-3-pyridinyl)methylamino]-2-[1-[2-hydroxy-2-(methylamino)ethyl]pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one?
The InChIKey is YDJZNRNWKPPTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN8O2/c1-28-23(36)15-35-14-19(11-31-35)25-32-22-5-3-17(18-4-6-24(37)34(2)13-18)8-21(22)26(33-25)30-10-16-7-20(27)12-29-9-16/h3-9,11-14,23,28,36H,10,15H2,1-2H3,(H,30,32,33).
What are the key properties of 5-[4-[(5-chloro-3-pyridinyl)methylamino]-2-[1-[2-hydroxy-2-(methylamino)ethyl]pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one?
5-[4-[(5-chloro-3-pyridinyl)methylamino]-2-[1-[2-hydroxy-2-(methylamino)ethyl]pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one has a molecular weight of 516.99 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(5-chloro-3-pyridinyl)methylamino]-2-[1-[2-hydroxy-2-(methylamino)ethyl]pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 167018270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).